USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 125 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: E 3 CYS SG : rot 178:sc= 0.63 USER MOD Set 1.2: E 5 ASN : amide:sc= -5.29! C(o=-5.8!,f=-2.5!) USER MOD Set 1.3: E 6 CYS SG : rot -49:sc= 0.457 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.486 K(o=-5.8,f=-5.1) USER MOD Set 1.5: E 16 CYS SG : rot 108:sc= -1.11 USER MOD Single : E 2 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.242) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.513 X(o=-0.51,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.556 -2.245 6.459 1.00 0.00 N ATOM 177 CA LYS E 2 4.414 -1.431 6.057 1.00 0.00 C ATOM 178 C LYS E 2 4.643 -0.834 4.671 1.00 0.00 C ATOM 179 O LYS E 2 5.620 -0.110 4.454 1.00 0.00 O ATOM 180 CB LYS E 2 4.137 -0.305 7.050 1.00 0.00 C ATOM 181 CG LYS E 2 5.362 0.541 7.396 1.00 0.00 C ATOM 182 CD LYS E 2 5.509 0.800 8.883 1.00 0.00 C ATOM 183 CE LYS E 2 4.313 1.365 9.534 1.00 0.00 C ATOM 184 NZ LYS E 2 3.729 2.465 8.756 1.00 0.00 N ATOM 0 HA LYS E 2 3.546 -2.090 6.036 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.365 0.345 6.639 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.736 -0.735 7.968 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.258 0.038 7.031 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.296 1.495 6.872 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.766 -0.137 9.377 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.346 1.481 9.038 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.568 0.580 9.667 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.578 1.725 10.528 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.061 2.995 9.351 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.485 3.102 8.433 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.227 2.079 7.932 1.00 0.00 H new ATOM 198 N CYS E 3 3.591 -0.871 3.860 1.00 0.00 N ATOM 199 CA CYS E 3 3.517 -0.051 2.649 1.00 0.00 C ATOM 200 C CYS E 3 3.580 1.427 3.016 1.00 0.00 C ATOM 201 O CYS E 3 2.827 1.891 3.879 1.00 0.00 O ATOM 202 CB CYS E 3 2.247 -0.392 1.874 1.00 0.00 C ATOM 203 SG CYS E 3 2.121 0.324 0.221 1.00 0.00 S ATOM 0 H CYS E 3 2.774 -1.461 4.017 1.00 0.00 H new ATOM 0 HA CYS E 3 4.369 -0.266 2.004 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.177 -1.476 1.786 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.388 -0.063 2.459 1.00 0.00 H new ATOM 0 HG CYS E 3 1.025 -0.085 -0.347 1.00 0.00 H new ATOM 208 N PHE E 4 4.115 2.218 2.071 1.00 0.00 N ATOM 209 CA PHE E 4 4.371 3.625 2.366 1.00 0.00 C ATOM 210 C PHE E 4 3.779 4.526 1.289 1.00 0.00 C ATOM 211 O PHE E 4 3.388 5.667 1.589 1.00 0.00 O ATOM 212 CB PHE E 4 5.876 3.956 2.536 1.00 0.00 C ATOM 213 CG PHE E 4 6.225 4.318 3.951 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.421 3.268 4.850 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.359 5.634 4.394 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.695 3.515 6.186 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.633 5.906 5.739 1.00 0.00 C ATOM 218 CZ PHE E 4 6.765 4.834 6.639 1.00 0.00 C ATOM 0 H PHE E 4 4.369 1.916 1.130 1.00 0.00 H new ATOM 0 HA PHE E 4 3.884 3.815 3.322 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.472 3.097 2.226 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.140 4.782 1.876 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.358 2.248 4.499 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.250 6.449 3.694 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.853 2.695 6.871 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.742 6.925 6.081 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.922 5.032 7.689 1.00 0.00 H new ATOM 228 N ASN E 5 3.372 3.916 0.180 1.00 0.00 N ATOM 229 CA ASN E 5 2.431 4.535 -0.749 1.00 0.00 C ATOM 230 C ASN E 5 1.114 4.841 -0.039 1.00 0.00 C ATOM 231 O ASN E 5 0.697 5.998 0.031 1.00 0.00 O ATOM 232 CB ASN E 5 2.262 3.673 -2.005 1.00 0.00 C ATOM 233 CG ASN E 5 1.378 4.318 -3.054 1.00 0.00 C ATOM 234 OD1 ASN E 5 1.870 4.764 -4.105 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.132 4.611 -2.664 1.00 0.00 N ATOM 0 H ASN E 5 3.682 2.985 -0.099 1.00 0.00 H new ATOM 0 HA ASN E 5 2.830 5.490 -1.091 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.243 3.475 -2.437 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.837 2.710 -1.723 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.451 5.221 -3.237 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.234 4.224 -1.794 1.00 0.00 H new ATOM 242 N CYS E 6 0.685 3.874 0.787 1.00 0.00 N ATOM 243 CA CYS E 6 -0.558 4.037 1.520 1.00 0.00 C ATOM 244 C CYS E 6 -0.324 4.109 3.023 1.00 0.00 C ATOM 245 O CYS E 6 -0.990 4.880 3.725 1.00 0.00 O ATOM 246 CB CYS E 6 -1.615 3.021 1.131 1.00 0.00 C ATOM 247 SG CYS E 6 -1.221 1.293 1.463 1.00 0.00 S ATOM 0 H CYS E 6 1.174 2.995 0.955 1.00 0.00 H new ATOM 0 HA CYS E 6 -0.969 5.002 1.223 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.538 3.269 1.656 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.816 3.128 0.065 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.037 1.021 1.000 1.00 0.00 H new ATOM 252 N GLY E 7 0.340 3.073 3.538 1.00 0.00 N ATOM 253 CA GLY E 7 0.446 2.869 4.975 1.00 0.00 C ATOM 254 C GLY E 7 0.186 1.409 5.331 1.00 0.00 C ATOM 255 O GLY E 7 0.702 0.903 6.330 1.00 0.00 O ATOM 0 H GLY E 7 0.811 2.364 2.977 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.439 3.161 5.317 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.270 3.508 5.492 1.00 0.00 H new ATOM 259 N LYS E 8 -0.791 0.817 4.646 1.00 0.00 N ATOM 260 CA LYS E 8 -1.345 -0.464 5.065 1.00 0.00 C ATOM 261 C LYS E 8 -0.267 -1.542 5.045 1.00 0.00 C ATOM 262 O LYS E 8 0.783 -1.381 4.424 1.00 0.00 O ATOM 263 CB LYS E 8 -2.505 -0.904 4.170 1.00 0.00 C ATOM 264 CG LYS E 8 -3.853 -0.292 4.555 1.00 0.00 C ATOM 265 CD LYS E 8 -5.036 -1.064 4.004 1.00 0.00 C ATOM 266 CE LYS E 8 -6.249 -1.017 4.841 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.412 -0.504 4.104 1.00 0.00 N ATOM 0 H LYS E 8 -1.212 1.204 3.802 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.722 -0.332 6.079 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.277 -0.636 3.138 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.587 -1.990 4.206 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.929 -0.249 5.642 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.896 0.735 4.192 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.278 -0.673 3.016 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.743 -2.105 3.872 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.470 -2.017 5.214 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.064 -0.386 5.710 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.241 -0.489 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.213 0.460 3.769 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.606 -1.120 3.289 1.00 0.00 H new ATOM 281 N GLU E 9 -0.481 -2.577 5.852 1.00 0.00 N ATOM 282 CA GLU E 9 0.535 -3.595 6.070 1.00 0.00 C ATOM 283 C GLU E 9 0.625 -4.523 4.858 1.00 0.00 C ATOM 284 O GLU E 9 -0.390 -5.049 4.398 1.00 0.00 O ATOM 285 CB GLU E 9 0.141 -4.376 7.331 1.00 0.00 C ATOM 286 CG GLU E 9 -0.847 -5.394 7.373 1.00 0.00 C ATOM 287 CD GLU E 9 -1.176 -5.974 8.717 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.442 -5.908 9.688 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.234 -6.640 8.696 1.00 0.00 O ATOM 0 H GLU E 9 -1.349 -2.731 6.365 1.00 0.00 H new ATOM 0 HA GLU E 9 1.516 -3.140 6.202 1.00 0.00 H new ATOM 0 HB2 GLU E 9 1.059 -4.832 7.702 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.164 -3.630 8.065 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.765 -4.992 6.945 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.522 -6.207 6.724 1.00 0.00 H new ATOM 296 N GLY E 10 1.853 -4.927 4.539 1.00 0.00 N ATOM 297 CA GLY E 10 2.075 -6.087 3.681 1.00 0.00 C ATOM 298 C GLY E 10 2.830 -5.678 2.418 1.00 0.00 C ATOM 299 O GLY E 10 3.848 -6.290 2.079 1.00 0.00 O ATOM 0 H GLY E 10 2.706 -4.470 4.861 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.642 -6.844 4.222 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.119 -6.536 3.412 1.00 0.00 H new ATOM 303 N HIS E 11 2.168 -4.875 1.586 1.00 0.00 N ATOM 304 CA HIS E 11 2.541 -4.766 0.176 1.00 0.00 C ATOM 305 C HIS E 11 3.332 -3.485 -0.068 1.00 0.00 C ATOM 306 O HIS E 11 3.715 -2.791 0.877 1.00 0.00 O ATOM 307 CB HIS E 11 1.341 -4.837 -0.793 1.00 0.00 C ATOM 308 CG HIS E 11 0.406 -3.664 -0.661 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.678 -3.643 0.180 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.599 -2.374 -1.047 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.135 -2.403 0.275 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.306 -1.597 -0.357 1.00 0.00 N ATOM 0 H HIS E 11 1.376 -4.294 1.861 1.00 0.00 H new ATOM 0 HA HIS E 11 3.162 -5.636 -0.037 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.711 -4.886 -1.817 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.787 -5.758 -0.610 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.070 -4.455 0.657 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.328 -2.023 -1.763 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.038 -2.103 0.786 1.00 0.00 H new ATOM 320 N ILE E 12 3.832 -3.357 -1.294 1.00 0.00 N ATOM 321 CA ILE E 12 4.816 -2.331 -1.623 1.00 0.00 C ATOM 322 C ILE E 12 4.100 -1.065 -2.096 1.00 0.00 C ATOM 323 O ILE E 12 3.235 -1.156 -2.984 1.00 0.00 O ATOM 324 CB ILE E 12 5.805 -2.882 -2.720 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.899 -1.826 -3.010 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.078 -3.340 -4.004 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.346 -2.306 -2.736 1.00 0.00 C ATOM 0 H ILE E 12 3.570 -3.954 -2.079 1.00 0.00 H new ATOM 0 HA ILE E 12 5.400 -2.076 -0.739 1.00 0.00 H new ATOM 0 HB ILE E 12 6.282 -3.779 -2.326 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.823 -1.520 -4.053 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.702 -0.942 -2.403 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.809 -3.710 -4.724 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.375 -4.136 -3.760 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.537 -2.498 -4.436 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.046 -1.503 -2.966 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.445 -2.583 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.567 -3.170 -3.362 1.00 0.00 H new ATOM 339 N ALA E 13 4.792 0.047 -1.929 1.00 0.00 N ATOM 340 CA ALA E 13 4.579 1.261 -2.709 1.00 0.00 C ATOM 341 C ALA E 13 4.482 1.019 -4.201 1.00 0.00 C ATOM 342 O ALA E 13 3.545 1.471 -4.865 1.00 0.00 O ATOM 343 CB ALA E 13 5.787 2.157 -2.400 1.00 0.00 C ATOM 0 H ALA E 13 5.534 0.137 -1.235 1.00 0.00 H new ATOM 0 HA ALA E 13 3.624 1.710 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.697 3.092 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.819 2.369 -1.331 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.704 1.647 -2.696 1.00 0.00 H new ATOM 349 N ARG E 14 5.473 0.311 -4.747 1.00 0.00 N ATOM 350 CA ARG E 14 5.644 0.250 -6.197 1.00 0.00 C ATOM 351 C ARG E 14 4.414 -0.336 -6.869 1.00 0.00 C ATOM 352 O ARG E 14 4.193 -0.161 -8.069 1.00 0.00 O ATOM 353 CB ARG E 14 6.888 -0.566 -6.577 1.00 0.00 C ATOM 354 CG ARG E 14 7.611 -0.073 -7.822 1.00 0.00 C ATOM 355 CD ARG E 14 7.776 -1.158 -8.831 1.00 0.00 C ATOM 356 NE ARG E 14 6.843 -1.024 -9.939 1.00 0.00 N ATOM 357 CZ ARG E 14 5.647 -1.616 -9.968 1.00 0.00 C ATOM 358 NH1 ARG E 14 5.287 -2.502 -9.046 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.794 -1.312 -10.948 1.00 0.00 N ATOM 0 H ARG E 14 6.160 -0.221 -4.214 1.00 0.00 H new ATOM 0 HA ARG E 14 5.780 1.272 -6.550 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.585 -0.554 -5.739 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.593 -1.604 -6.731 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.053 0.753 -8.264 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.590 0.317 -7.544 1.00 0.00 H new ATOM 0 HD2 ARG E 14 8.796 -1.144 -9.214 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.629 -2.125 -8.350 1.00 0.00 H new ATOM 0 HE ARG E 14 7.117 -0.448 -10.735 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.931 -2.744 -8.293 1.00 0.00 H new ATOM 0 HH12 ARG E 14 4.367 -2.940 -9.091 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.059 -0.635 -11.663 1.00 0.00 H new ATOM 0 HH22 ARG E 14 3.877 -1.757 -10.982 1.00 0.00 H new ATOM 373 N ASN E 15 3.502 -0.848 -6.038 1.00 0.00 N ATOM 374 CA ASN E 15 2.417 -1.690 -6.592 1.00 0.00 C ATOM 375 C ASN E 15 1.077 -1.230 -6.064 1.00 0.00 C ATOM 376 O ASN E 15 0.091 -1.981 -6.086 1.00 0.00 O ATOM 377 CB ASN E 15 2.795 -3.150 -6.459 1.00 0.00 C ATOM 378 CG ASN E 15 1.932 -4.034 -5.601 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.361 -5.032 -6.078 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.795 -3.681 -4.320 1.00 0.00 N ATOM 0 H ASN E 15 3.482 -0.710 -5.028 1.00 0.00 H new ATOM 0 HA ASN E 15 2.290 -1.569 -7.668 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.819 -3.580 -7.460 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.811 -3.196 -6.068 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.207 -4.236 -3.698 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.278 -2.856 -3.964 1.00 0.00 H new ATOM 387 N CYS E 16 1.065 -0.072 -5.420 1.00 0.00 N ATOM 388 CA CYS E 16 -0.034 0.305 -4.526 1.00 0.00 C ATOM 389 C CYS E 16 -1.213 0.814 -5.349 1.00 0.00 C ATOM 390 O CYS E 16 -1.028 1.381 -6.428 1.00 0.00 O ATOM 391 CB CYS E 16 0.461 1.345 -3.522 1.00 0.00 C ATOM 392 SG CYS E 16 -0.681 1.702 -2.174 1.00 0.00 S ATOM 0 H CYS E 16 1.803 0.628 -5.496 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.378 -0.562 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.404 0.999 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.672 2.272 -4.055 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.223 1.191 -1.070 1.00 0.00 H new ATOM 397 N ARG E 17 -2.375 0.863 -4.704 1.00 0.00 N ATOM 398 CA ARG E 17 -3.529 1.561 -5.253 1.00 0.00 C ATOM 399 C ARG E 17 -3.895 2.756 -4.378 1.00 0.00 C ATOM 400 O ARG E 17 -4.687 3.611 -4.778 1.00 0.00 O ATOM 401 CB ARG E 17 -4.742 0.632 -5.395 1.00 0.00 C ATOM 402 CG ARG E 17 -5.967 1.281 -6.024 1.00 0.00 C ATOM 403 CD ARG E 17 -7.089 1.396 -5.049 1.00 0.00 C ATOM 404 NE ARG E 17 -8.167 0.461 -5.340 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.402 0.593 -4.851 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.783 1.694 -4.211 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.286 -0.387 -5.044 1.00 0.00 N ATOM 0 H ARG E 17 -2.541 0.425 -3.798 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.253 1.911 -6.248 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.454 -0.230 -5.997 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.013 0.256 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.704 2.271 -6.396 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.290 0.693 -6.883 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.714 1.213 -4.042 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.479 2.414 -5.064 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.968 -0.334 -5.947 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.126 2.463 -4.084 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.733 1.769 -3.847 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.015 -1.224 -5.560 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.233 -0.299 -4.676 1.00 0.00 H new ATOM 421 N ALA E 18 -3.510 2.670 -3.107 1.00 0.00 N ATOM 422 CA ALA E 18 -4.001 3.596 -2.095 1.00 0.00 C ATOM 423 C ALA E 18 -5.517 3.477 -1.960 1.00 0.00 C ATOM 424 O ALA E 18 -6.135 4.315 -1.282 1.00 0.00 O ATOM 425 CB ALA E 18 -3.590 5.024 -2.438 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.077 2.421 -2.293 1.00 0.00 O ATOM 0 H ALA E 18 -2.859 1.968 -2.755 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.554 3.338 -1.135 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.964 5.704 -1.673 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.503 5.089 -2.481 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.009 5.301 -3.405 1.00 0.00 H new